chempirical

1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate

C12H13NO6CAS 10560-13-1267.24 g/mol

Open in Covalent MOL file
OOOON+OO−
EsterNitro

Properties

Molecular formula
C12H13NO6
Molar mass
267.24 g/mol
Exact mass
267.0743 Da
Melting point
85–86 °C
logP
1.95Crippen estimate
Polar surface area
95.7 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
10560-13-1
SMILES
CCOC(=O)c1cc(C(=O)OCC)cc([N+](=O)[O-])c1
InChIKey
PYBFOSCCWZPUSC-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO6/c1-3-18-11(14)8-5-9(12(15)19-4-2)7-10(6-8)13(16)17/h5-7H,3-4H2,1-2H3

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Names and synonyms

4 names
  • 1,3-Benzenedicarboxylic acid, 5-nitro-, 1,3-diethyl ester
  • Isophthalic acid, 5-nitro-, diethyl ester
  • 1,3-Benzenedicarboxylic acid, 5-nitro-, diethyl ester
  • Diethyl 5-nitroisophthalate

Work with 1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 3,5-dinitrobenzoate618-71-394 % similar Ethyl m-nitrobenzoate618-98-474 % similar (3-Ethoxycarbonyl-5-nitrophenyl)boronic acid850568-37-574 % similar Ethyl 4-nitrobenzoate99-77-473 % similar Triethyl 1,3,5-benzenetricarboxylate4105-92-466 % similar Dimethyl 5-nitroisophthalate13290-96-565 % similar Ethyl 4-Nitropyrrole-2-carboxylate5930-92-762 % similar Methyl 3,5-dinitrobenzoate2702-58-161 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Benzyloxycarbonyl-L-aspartic acid1152-61-0 N-Carbobenzoxy-dl-aspartic acid4515-21-3 (2R)-2-(((Benzyloxy)carbonyl)amino)butanedioic acid78663-07-7

Elsewhere

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